N-[(3S,4R)-4-ethoxyoxolan-3-yl]quinoline-3-carboxamide

• ChemBase ID: 318412
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: C(=O)(c1cc2c(nc1)cccc2)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C16H18N2O3/c1-2-21-15-10-20-9-14(15)18-16(19)12-7-11-5-3-4-6-13(11)17-8-12/h3-8,14-15H,2,9-10H2,1H3,(H,18,19)/t14-,15-/m0/s1
• InChIKey: YEMAIGPXLNXNLA-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]quinoline-3-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]quinoline-3-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4147056
• LogD (pH = 7.4): 1.4160656
• Log P: 1.416083
• Molar Refractivity: 78.1614 cm^3
• Polarizability: 31.479235 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.23
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4